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Journal of Chemical Theory and Computation|September 25, 2020
Temperature and Phase Transferable Bottom-up Coarse-Grained ModelsJaehyeok Jin, Alvin Yu, Gregory A VothFaraday Discussions|March 20, 2014
Exploring the behaviour of the hydrated excess proton at hydrophobic interfacesRevati Kumar, Chris Knight, Gregory A VothThe Journal of Chemical Physics|June 15, 2023
Using classifiers to understand coarse-grained models and their fidelity with the underlying all-atom systemsAleksander E P Durumeric, Gregory A VothThe Journal of Chemical Physics|February 23, 2026
A bottom-up field-theoretic framework via hierarchical coarse-graining: Generalized mode theoryJaehyeok Jin, Yining Han, Gregory A VothNature Computational Science|July 1, 2026
Systematic bottom-up coarse-graining of hydrated excess proton transport across scalesJaehyeok Jin, Zhefu Li, Gregory A VothThe Journal of Physical Chemistry. A|September 5, 2023
Efficient 3D Molecular Design with an E(3) Invariant Transformer VAEOrion Dollar, Nisarg Joshi, Jim Pfaendtner, et al.Biomacromolecules|November 19, 2019
Elucidating Molecular Design Principles for Charge-Alternating PeptidesJosh Smith, Patrick McMullen, Zhefan Yuan, et al.Journal of Peptide Science : an Official Publication of the European Peptide Society|December 29, 2016
Acetylation dictates the morphology of nanophase biosilica precipitated by a 14-amino acid leucine-lysine peptideHelmut Lutz, Vance Jaeger, Mischa Bonn, et al.The Journal of Physical Chemistry. B|December 2, 2022
Generalized Transition State Theory Treatment of Water-Assisted Proton Transport Processes in ProteinsYu Liu, Chenghan Li, Gregory A VothThe Journal of Chemical Physics|October 3, 2019
Adversarial-residual-coarse-graining: Applying machine learning theory to systematic molecular coarse-grainingAleksander E P Durumeric, Gregory A VothPageof 60